2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one

C16H20N2OS2 — CID 8858806

IUPAC2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSC2CCCC2)nc2sc3c(n12)CCCC3
InChIInChI=1S/C16H20N2OS2/c19-15-9-11(10-20-12-5-1-2-6-12)17-16-18(15)13-7-3-4-8-14(13)21-16/h9,12H,1-8,10H2
InChIKeyCMVLADZCGKWNBJ-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.81
Rot. Bonds3

About 2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one

2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 8858806) has the molecular formula C16H20N2OS2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID8858806
Molecular FormulaC16H20N2OS2
Molecular Weight320.48 g/mol
Exact Mass320.10
IUPAC Name2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=c1cc(CSC2CCCC2)nc2sc3c(n12)CCCC3
InChIInChI=1S/C16H20N2OS2/c19-15-9-11(10-20-12-5-1-2-6-12)17-16-18(15)13-7-3-4-8-14(13)21-16/h9,12H,1-8,10H2
InChIKeyCMVLADZCGKWNBJ-UHFFFAOYSA-N
XLogP3.81
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (CID 8858806) is 2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is O=c1cc(CSC2CCCC2)nc2sc3c(n12)CCCC3.
What is the InChIKey of 2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is CMVLADZCGKWNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS2/c19-15-9-11(10-20-12-5-1-2-6-12)17-16-18(15)13-7-3-4-8-14(13)21-16/h9,12H,1-8,10H2.
What are the key properties of 2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 320.48 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 8858806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).